oxophosphane;propan-2-yl (2S)-2-[[(R)-[(2S,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-2-methoxypentoxy]-phenoxymethyl]amino]propanoate

C23H33FN3O10P — CID 145286569

IUPACoxophosphane;propan-2-yl (2S)-2-[[(R)-[(2S,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-2-methoxypentoxy]-phenoxymethyl]amino]propanoate
SMILESCO[C@](F)(CO[C@@H](N[C@@H](C)C(=O)OC(C)C)Oc1ccccc1)[C@@H](O)[C@@](C)(O)n1ccc(=O)[nH]c1=O.O=P
InChIInChI=1S/C23H32FN3O9.HOP/c1-14(2)35-18(29)15(3)25-21(36-16-9-7-6-8-10-16)34-13-23(24,33-5)19(30)22(4,32)27-12-11-17(28)26-20(27)31;1-2/h6-12,14-15,19,21,25,30,32H,13H2,1-5H3,(H,26,28,31);2H/t15-,19-,21+,22+,23+;/m0./s1
InChIKeyROWYFVOYMUEJMS-BFAUXSKOSA-N
MW561.50 g/mol
LogP0.66
Rot. Bonds13

About oxophosphane;propan-2-yl (2S)-2-[[(R)-[(2S,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-2-methoxypentoxy]-phenoxymethyl]amino]propanoate

oxophosphane;propan-2-yl (2S)-2-[[(R)-[(2S,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-2-methoxypentoxy]-phenoxymethyl]amino]propanoate (PubChem CID 145286569) has the molecular formula C23H33FN3O10P and a molecular weight of 561.50 g/mol. Its IUPAC name is oxophosphane;propan-2-yl (2S)-2-[[(R)-[(2S,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-2-methoxypentoxy]-phenoxymethyl]amino]propanoate.

Molecular Properties

Compound Nameoxophosphane;propan-2-yl (2S)-2-[[(R)-[(2S,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-2-methoxypentoxy]-phenoxymethyl]amino]propanoate
PubChem CID145286569
Molecular FormulaC23H33FN3O10P
Molecular Weight561.50 g/mol
Exact Mass561.19
IUPAC Nameoxophosphane;propan-2-yl (2S)-2-[[(R)-[(2S,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-2-methoxypentoxy]-phenoxymethyl]amino]propanoate
SMILESCO[C@](F)(CO[C@@H](N[C@@H](C)C(=O)OC(C)C)Oc1ccccc1)[C@@H](O)[C@@](C)(O)n1ccc(=O)[nH]c1=O.O=P
InChIInChI=1S/C23H32FN3O9.HOP/c1-14(2)35-18(29)15(3)25-21(36-16-9-7-6-8-10-16)34-13-23(24,33-5)19(30)22(4,32)27-12-11-17(28)26-20(27)31;1-2/h6-12,14-15,19,21,25,30,32H,13H2,1-5H3,(H,26,28,31);2H/t15-,19-,21+,22+,23+;/m0./s1
InChIKeyROWYFVOYMUEJMS-BFAUXSKOSA-N
XLogP0.66
TPSA178.41 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.50
LogP ≤ 50.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of oxophosphane;propan-2-yl (2S)-2-[[(R)-[(2S,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-2-methoxypentoxy]-phenoxymethyl]amino]propanoate?
The IUPAC name of oxophosphane;propan-2-yl (2S)-2-[[(R)-[(2S,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-2-methoxypentoxy]-phenoxymethyl]amino]propanoate (CID 145286569) is oxophosphane;propan-2-yl (2S)-2-[[(R)-[(2S,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-2-methoxypentoxy]-phenoxymethyl]amino]propanoate.
What is the SMILES notation for oxophosphane;propan-2-yl (2S)-2-[[(R)-[(2S,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-2-methoxypentoxy]-phenoxymethyl]amino]propanoate?
The canonical SMILES for oxophosphane;propan-2-yl (2S)-2-[[(R)-[(2S,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-2-methoxypentoxy]-phenoxymethyl]amino]propanoate is CO[C@](F)(CO[C@@H](N[C@@H](C)C(=O)OC(C)C)Oc1ccccc1)[C@@H](O)[C@@](C)(O)n1ccc(=O)[nH]c1=O.O=P.
What is the InChIKey of oxophosphane;propan-2-yl (2S)-2-[[(R)-[(2S,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-2-methoxypentoxy]-phenoxymethyl]amino]propanoate?
The InChIKey is ROWYFVOYMUEJMS-BFAUXSKOSA-N. The full InChI is InChI=1S/C23H32FN3O9.HOP/c1-14(2)35-18(29)15(3)25-21(36-16-9-7-6-8-10-16)34-13-23(24,33-5)19(30)22(4,32)27-12-11-17(28)26-20(27)31;1-2/h6-12,14-15,19,21,25,30,32H,13H2,1-5H3,(H,26,28,31);2H/t15-,19-,21+,22+,23+;/m0./s1.
What are the key properties of oxophosphane;propan-2-yl (2S)-2-[[(R)-[(2S,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-2-methoxypentoxy]-phenoxymethyl]amino]propanoate?
oxophosphane;propan-2-yl (2S)-2-[[(R)-[(2S,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-2-methoxypentoxy]-phenoxymethyl]amino]propanoate has a molecular weight of 561.50 g/mol, XLogP of 0.66, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for oxophosphane;propan-2-yl (2S)-2-[[(R)-[(2S,3S,4R)-4-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-2-methoxypentoxy]-phenoxymethyl]amino]propanoate is sourced from PubChem (CID 145286569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).